[Pw_forum] character band.

[Li YL]

Dear Prasenjit, 
   Thanks for your help. I've got it. But I don't know the meaning of the third  row in results file "case. proj".  Can you tell me these?
   Besides, in case.out file, I noticed atomic orbital is numbered. For example, d orbital is given by quantum number l=2 and m=1,2,3,4,5. You know, d orbitals are often written as dz2, dx2-y2,.....  Can you tell me atomic orbitals, such as d and p,  are arranged in what order?  
Best regards,
Yanling Li. 
Institute of solid states physics, CAS, China.
>Prasenjit Ghosh wrote:
> Dear Yanling,
> 
>> You can use projwfc.x post-processing tool in the PP directory which 
> >projects the DOS on the wavefunction of each atom. Then you can compare 
> >the total DOS with the projected dos and you can tell which band is from 
>> which wave function of which atom. Regarding the input file for it, you 
> >can find the details in Doc/INPUT_PROJWFC.txt
>>The PDOS can be obtained with lsym=.TRUE. (which is the default), but if you want to know
>>the projection on individual KS states (the PDOS is build up on these, by summing up on
>>k-point and bands with correct weights), you need lsym=.FALSE.
>>cheers,
>GS
> 
> With regards,
> Prasenjit.
> 
<?xml:namespace prefix = ylli at theory.issp.ac.cn <ylli at theory.issp.ac.cn </ylli at theory.issp.ac.cn 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090308/50313ce1/attachment.htm